4IX

(2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Created:2021-07-02
Last modified:  2021-12-29

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count5
Bond Count67
Aromatic Bond Count11
2D diagram of 4IX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[1-[3-[6-[(~{Z})-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
FormulaC21 H31 N5 O8
Molecular Weight481.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC[CH]1O[CH](OCCCCc2cn(CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(nc1CCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O
InChIInChI1.03 InChI=1S/C21H31N5O8/c27-12-17-18(29)19(30)20(31)21(34-17)33-9-2-1-4-14-11-26(25-24-14)8-3-5-13-6-7-16(28)15(23-13)10-22-32/h6-7,10-11,17-21,27-32H,1-5,8-9,12H2/b22-10-/t17-,18-,19+,20-,21-/m1/s1
InChIKeyInChI1.03 XSKZXNAZWMWYGQ-WXHIOXNPSA-N

Related Resource References

Resource NameReference
PubChem 162371035